6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one

C17H33N7O — CID 126547396

IUPAC6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESCC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyOXVNZDVIEJEMHM-VFDRBLODSA-N
MW351.50 g/mol
LogP0.43
Rot. Bonds9

About 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one

6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one (PubChem CID 126547396) has the molecular formula C17H33N7O and a molecular weight of 351.50 g/mol. Its IUPAC name is 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one.

Molecular Properties

Compound Name6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
PubChem CID126547396
Molecular FormulaC17H33N7O
Molecular Weight351.50 g/mol
Exact Mass351.27
IUPAC Name6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one
SMILESCC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1
InChIInChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1
InChIKeyOXVNZDVIEJEMHM-VFDRBLODSA-N
XLogP0.43
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The IUPAC name of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one (CID 126547396) is 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one.
What is the SMILES notation for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The canonical SMILES for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one is CC[C@H](C)[C@H](N)c1cn(C(CCCCN)C(=O)N2CCNCC2)nn1.
What is the InChIKey of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
The InChIKey is OXVNZDVIEJEMHM-VFDRBLODSA-N. The full InChI is InChI=1S/C17H33N7O/c1-3-13(2)16(19)14-12-24(22-21-14)15(6-4-5-7-18)17(25)23-10-8-20-9-11-23/h12-13,15-16,20H,3-11,18-19H2,1-2H3/t13-,15?,16-/m0/s1.
What are the key properties of 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one?
6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one has a molecular weight of 351.50 g/mol, XLogP of 0.43, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[4-[(1S,2S)-1-amino-2-methylbutyl]triazol-1-yl]-1-piperazin-1-ylhexan-1-one is sourced from PubChem (CID 126547396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).